2-(2-Fluoro-4-biphenylyl)-N-[2-(3-fluorophenyl)-4-oxo-1,3-thiazolidine-3-yl]propanamide

ID: ALA2281806

PubChem CID: 76330758

Max Phase: Preclinical

Molecular Formula: C24H20F2N2O2S

Molecular Weight: 438.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C(=O)NN1C(=O)CSC1c1cccc(F)c1)c1ccc(-c2ccccc2)c(F)c1

Standard InChI:  InChI=1S/C24H20F2N2O2S/c1-15(17-10-11-20(21(26)13-17)16-6-3-2-4-7-16)23(30)27-28-22(29)14-31-24(28)18-8-5-9-19(25)12-18/h2-13,15,24H,14H2,1H3,(H,27,30)

Standard InChI Key:  RBFRGHZTHVJUNH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   24.3567  -28.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6657  -28.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0898  -26.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8665  -25.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0305  -25.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4188  -24.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6403  -24.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4800  -25.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8059  -24.7676    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2281806

   N-[2-(3-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-(3-fluoro-4-phenylphenyl)propanamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 438.50

Molecular Weight (Monoisotopic): 438.1214

AlogP: 5.04

#Rotatable Bonds: 5

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.20

CX Basic pKa: ┄

CX LogP: 5.02

CX LogD: 5.02

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.61

Np Likeness Score: -1.02

References

1. Ckla P, Tatar E, Kucukguzel I, Sahin F, Yurdakul D, Basu A, Krishnan R, Nichols DB, Kaushik-Basu N, Kucukguzel SG.  (2013)  Synthesis and characterization of flurbiprofen hydrazide derivatives as potential anti-HCV, anticancer and antimicrobial agents,  22  (12): [10.1007/s00044-013-0550-3]

Source

Source(1):

• Scientific Literature